Cargando…

Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning

High-resolution mass spectrometry is a promising technique in non-target screening (NTS) to monitor contaminants of emerging concern in complex samples. Current chemical identification strategies in NTS experiments typically depend on spectral libraries, chemical databases, and in silico fragmentati...

Descripción completa

Detalles Bibliográficos
Autores principales:	Yang, Fan, van Herwerden, Denice, Preud’homme, Hugues, Samanipour, Saer
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572128/ https://www.ncbi.nlm.nih.gov/pubmed/36234961 http://dx.doi.org/10.3390/molecules27196424

Ejemplares similares

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data
por: Boelrijk, Jim, et al.
Publicado: (2023)

Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data
por: van Herwerden, Denice, et al.
Publicado: (2023)

Refined Method of Lipofilling following DIEP Breast Reconstruction: 3D Analysis of Graft Survival
por: Nelissen, Xavier, et al.
Publicado: (2015)

Proceedings: B and T cell membrane markers in human leukaemias and lymphomata.
por: Seligmann, M., et al.
Publicado: (1975)

Utilization of Machine Learning for the Differentiation of Positional NPS Isomers with Direct Analysis in Real Time Mass Spectrometry
por: Bonetti, Jennifer L., et al.
Publicado: (2022)

(82) Effect of Suvorexant on COVID-19 Associated Delirium
por: Nazeer, Sahana, et al.
Publicado: (2022)

From Centroided to Profile Mode: Machine Learning for Prediction of Peak Width in HRMS Data
por: Samanipour, Saer, et al.
Publicado: (2021)

Rapid effect of suvorexant and high-dose melatonin on COVID-19 associated delirium
por: Nazeer, Sahana, et al.
Publicado: (2023)

Collision Cross Section Prediction Based on Machine Learning
por: Li, Xiaohang, et al.
Publicado: (2023)

Inertness of Superoxide Dismutase Mimics Mn(II) Complexes Based on an Open-Chain Ligand, Bioactivity, and Detection in Intestinal Epithelial Cells
por: Schanne, Gabrielle, et al.
Publicado: (2022)

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography
por: Bos, Tijmen S., et al.
Publicado: (2022)

Wireless Fingerprinting Uncertainty Prediction Based on Machine Learning
por: Li, You, et al.
Publicado: (2019)

From Molecular Descriptors to Intrinsic Fish Toxicity of Chemicals: An Alternative Approach to Chemical Prioritization
por: Samanipour, Saer, et al.
Publicado: (2022)

Kin relationships in cultural species of the marine realm: case study of a matrilineal social group of sperm whales off Mauritius island, Indian Ocean
por: Sarano, Francois, et al.
Publicado: (2021)

Ion Mobility-Derived Collision Cross Section As an Additional Measure for Lipid Fingerprinting and Identification
por: Paglia, Giuseppe, et al.
Publicado: (2014)

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods
por: Riniker, Sereina, et al.
Publicado: (2013)

High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites
por: Ross, Dylan H., et al.
Publicado: (2022)

Elevated Concentrations of 4-Bromobiphenyl and 1,3,5-Tribromobenzene Found in Deep Water of Lake Geneva Based on GC×GC-ENCI-TOFMS and GC×GC-μECD
por: Samanipour, Saer, et al.
Publicado: (2017)

Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning
por: Xie, Liangxu, et al.
Publicado: (2020)

Metabolome-Based Classification of Snake Venoms by Bioinformatic Tools
por: Alonso, Luis L., et al.
Publicado: (2023)

The influence of hashed fingerprints density on the machine learning methods performance
por: Smusz, Sabina, et al.
Publicado: (2013)

Application of machine learning techniques for creating urban microbial fingerprints
por: Ryan, Feargal Joseph
Publicado: (2019)

Biological Activity Predictions of Ligands Based on Hybrid Molecular Fingerprinting and Ensemble Learning
por: Li, Mengshan, et al.
Publicado: (2023)

New Approach Combining Molecular Fingerprints and Machine Learning to Estimate Relative Ionization Efficiency in Electrospray Ionization
por: Mayhew, Alfred W., et al.
Publicado: (2020)

Diagnostic performance of congestion score index evaluated from chest radiography for acute heart failure in the emergency department: A retrospective analysis from the PARADISE cohort
por: Kobayashi, Masatake, et al.
Publicado: (2020)

Correction: Diagnostic performance of congestion score index evaluated from chest radiography for acute heart failure in the emergency department: A retrospective analysis from the PARADISE cohort
por: Kobayashi, Masatake, et al.
Publicado: (2021)

Colony Fingerprint-Based Discrimination of Staphylococcus species with Machine Learning Approaches
por: Maeda, Yoshiaki, et al.
Publicado: (2018)

Distinguishing the sources of silica nanoparticles by dual isotopic fingerprinting and machine learning
por: Yang, Xuezhi, et al.
Publicado: (2019)

In Silico Prediction of Fraction Unbound in Human Plasma from Chemical Fingerprint Using Automated Machine Learning
por: Mulpuru, Viswajit, et al.
Publicado: (2021)

Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra
por: Dührkop, Kai
Publicado: (2022)

Machine Learning for Absorption Cross Sections
por: Xue, Bao-Xin, et al.
Publicado: (2020)

Critical Assessment of the Chemical Space Covered by LC–HRMS Non-Targeted Analysis
por: Hulleman, Tobias, et al.
Publicado: (2023)

Functional connectome fingerprint of sleep quality in insomnia patients: Individualized out-of-sample prediction using machine learning
por: Ma, Xiaofen, et al.
Publicado: (2020)

Head-to-head comparison of clustering methods for heterogeneous data: a simulation-driven benchmark
por: Preud’homme, Gregoire, et al.
Publicado: (2021)

Prediction of the Aqueous Solubility of Compounds Based on Light Gradient Boosting Machines with Molecular Fingerprints and the Cuckoo Search Algorithm
por: Li, Mengshan, et al.
Publicado: (2022)

Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein Fingerprints
por: Fujimoto, Kazuhiro J., et al.
Publicado: (2022)

Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
por: Orosz, Álmos, et al.
Publicado: (2022)

Prediction of a Large-Scale Database of Collision Cross-Section and Retention Time Using Machine Learning to Reduce False Positive Annotations in Untargeted Metabolomics
por: Lenski, Marie, et al.
Publicado: (2023)

Ensemble learning for prediction of the bioactivity capacity of herbal medicines from chromatographic fingerprints
por: Chen, Hao, et al.
Publicado: (2015)

Semi-supervised machine learning for automated species identification by collagen peptide mass fingerprinting
por: Gu, Muxin, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_ojdq25vhbs6pdrc3fiih87uhsu